N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide

C22H16FN3OS — CID 44942686

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H16FN3OS/c1-15-6-5-9-17(12-15)21(27)26(24-14-16-7-3-2-4-8-16)22-25-19-11-10-18(23)13-20(19)28-22/h2-14H,1H3/b24-14+
InChIKeyWJDRQZHXTLRLDF-ZVHZXABRSA-N
MW389.46 g/mol
LogP5.42
Rot. Bonds4

About N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide (PubChem CID 44942686) has the molecular formula C22H16FN3OS and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
PubChem CID44942686
Molecular FormulaC22H16FN3OS
Molecular Weight389.46 g/mol
Exact Mass389.10
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H16FN3OS/c1-15-6-5-9-17(12-15)21(27)26(24-14-16-7-3-2-4-8-16)22-25-19-11-10-18(23)13-20(19)28-22/h2-14H,1H3/b24-14+
InChIKeyWJDRQZHXTLRLDF-ZVHZXABRSA-N
XLogP5.42
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942750
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944627
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide (CID 44942686) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The InChIKey is WJDRQZHXTLRLDF-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16FN3OS/c1-15-6-5-9-17(12-15)21(27)26(24-14-16-7-3-2-4-8-16)22-25-19-11-10-18(23)13-20(19)28-22/h2-14H,1H3/b24-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide has a molecular weight of 389.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 44942686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).